logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03357863

 MMsINC code: MMs01393974
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(C(=O)C(NC(=O)C)C)CC(=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C17H20N2O4/c1-4-12-6-5-7-13-14(8-18-16(12)13)15(21)9-23-17(22)10(2)19-11(3)20/h5-8,10,18H,4,9H2,1-3H3,(H,19,20)/t10-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=58.4191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.57069  SlogP: 1.98077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022212  Sterimol/B1: 2.3455  Sterimol/B2: 2.5758  Sterimol/B3: 3.64377
  Sterimol/B4: 6.29988  Sterimol/L: 19.3754 
 
 Surface and Volume Properties
  Accessible surface: 593.484  Positive charged surface: 356.081  Negative charged surface: 231.845  Volume: 305.375
  Hydrophobic surface: 400.929  Hydrophilic surface: 192.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.